Details of the Drug

General Information of Drug (ID: DMG7XKP)

Drug Name
SKF-105494
Indication
Disease Entry ICD 11 Status REF
Diuretic vasodilator BA00 Phase 1 [1]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 4 Molecular Weight (mw) 1102.3
Logarithm of the Partition Coefficient (xlogp) 1.1
Rotatable Bond Count (rotbonds) 22
Hydrogen Bond Donor Count (hbonddonor) 13
Hydrogen Bond Acceptor Count (hbondacc) 12
Chemical Identifiers
Formula
C54H83N15O10
IUPAC Name
(10R,13S,16S,19S,22S)-N-[(2S)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-19-(2-amino-2-oxoethyl)-13-benzyl-10-[(4-ethoxyphenyl)methyl]-8,11,14,17,20-pentaoxo-16-propan-2-yl-9,12,15,18,21-pentazaspiro[5.19]pentacosane-22-carboxamide
Canonical SMILES
CCOC1=CC=C(C=C1)C[C@@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCC3(CCCCC3)CC(=O)N2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N)CC(=O)N)C(C)C)CC4=CC=CC=C4
InChI
InChI=1S/C54H83N15O10/c1-4-79-35-21-19-34(20-22-35)29-39-48(75)67-40(28-33-14-7-5-8-15-33)50(77)69-44(32(2)3)51(78)68-41(30-42(55)70)49(76)66-37(16-11-25-54(31-43(71)63-39)23-9-6-10-24-54)47(74)65-38(18-13-27-62-53(59)60)46(73)64-36(45(56)72)17-12-26-61-52(57)58/h5,7-8,14-15,19-22,32,36-41,44H,4,6,9-13,16-18,23-31H2,1-3H3,(H2,55,70)(H2,56,72)(H,63,71)(H,64,73)(H,65,74)(H,66,76)(H,67,75)(H,68,78)(H,69,77)(H4,57,58,61)(H4,59,60,62)/t36-,37+,38+,39-,40+,41+,44+/m1/s1
InChIKey
PZEDOGNXHJQAKP-CQRSLYTBSA-N
Cross-matching ID
PubChem CID
9963434
CAS Number
114923-99-8
TTD ID
D0N6ZP

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Vasopressin receptor (VR) TTYCILE NOUNIPROTAC Modulator [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 2229).
2 Modulation of vasopressin antidiuretic action by alpha 2-adrenoceptors is species specific. Am J Physiol. 1991 Nov;261(5 Pt 2):R1242-6.